2-cyclobutyloxy-4-methoxybenzenecarbothioamide

C12H15NO2S — CID 81302804

IUPAC2-cyclobutyloxy-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OC2CCC2)c1
InChIInChI=1S/C12H15NO2S/c1-14-9-5-6-10(12(13)16)11(7-9)15-8-3-2-4-8/h5-8H,2-4H2,1H3,(H2,13,16)
InChIKeyAQJJYFLYTWCKSN-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.26
Rot. Bonds4

About 2-cyclobutyloxy-4-methoxybenzenecarbothioamide

2-cyclobutyloxy-4-methoxybenzenecarbothioamide (PubChem CID 81302804) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-cyclobutyloxy-4-methoxybenzenecarbothioamide
PubChem CID81302804
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-cyclobutyloxy-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OC2CCC2)c1
InChIInChI=1S/C12H15NO2S/c1-14-9-5-6-10(12(13)16)11(7-9)15-8-3-2-4-8/h5-8H,2-4H2,1H3,(H2,13,16)
InChIKeyAQJJYFLYTWCKSN-UHFFFAOYSA-N
XLogP2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
(NE)-N-[1-(2-cyclopentyloxy-4-methoxyphenyl)ethylidene]hydroxylamine
CID 82001227
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 81303078
2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide
CID 81298509
N'-hydroxy-4-methoxy-2-(oxan-4-yloxy)benzenecarboximidamide
CID 81303944
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
4-methoxy-2-(oxan-4-yloxy)benzenecarboximidamide
CID 81302635
1-[4-methoxy-2-(oxan-4-yloxy)phenyl]ethanone
CID 82001609
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-cyclobutyloxy-4-methoxybenzenecarbothioamide (CID 81302804) is 2-cyclobutyloxy-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-cyclobutyloxy-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-cyclobutyloxy-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(OC2CCC2)c1.
What is the InChIKey of 2-cyclobutyloxy-4-methoxybenzenecarbothioamide?
The InChIKey is AQJJYFLYTWCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-14-9-5-6-10(12(13)16)11(7-9)15-8-3-2-4-8/h5-8H,2-4H2,1H3,(H2,13,16).
What are the key properties of 2-cyclobutyloxy-4-methoxybenzenecarbothioamide?
2-cyclobutyloxy-4-methoxybenzenecarbothioamide has a molecular weight of 237.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81302804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).